dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate

C19H22BrN3O5 — CID 997241

IUPACdipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCC(C)OC(=O)c1cc(NC(=O)c2nn(C)cc2Br)cc(C(=O)OC(C)C)c1
InChIInChI=1S/C19H22BrN3O5/c1-10(2)27-18(25)12-6-13(19(26)28-11(3)4)8-14(7-12)21-17(24)16-15(20)9-23(5)22-16/h6-11H,1-5H3,(H,21,24)
InChIKeyKMQDMPCSMXLDHK-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.57
Rot. Bonds6

About dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate

dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 997241) has the molecular formula C19H22BrN3O5 and a molecular weight of 452.31 g/mol. Its IUPAC name is dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID997241
Molecular FormulaC19H22BrN3O5
Molecular Weight452.31 g/mol
Exact Mass451.07
IUPAC Namedipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCC(C)OC(=O)c1cc(NC(=O)c2nn(C)cc2Br)cc(C(=O)OC(C)C)c1
InChIInChI=1S/C19H22BrN3O5/c1-10(2)27-18(25)12-6-13(19(26)28-11(3)4)8-14(7-12)21-17(24)16-15(20)9-23(5)22-16/h6-11H,1-5H3,(H,21,24)
InChIKeyKMQDMPCSMXLDHK-UHFFFAOYSA-N
XLogP3.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate (CID 997241) is dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate is CC(C)OC(=O)c1cc(NC(=O)c2nn(C)cc2Br)cc(C(=O)OC(C)C)c1.
What is the InChIKey of dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is KMQDMPCSMXLDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5/c1-10(2)27-18(25)12-6-13(19(26)28-11(3)4)8-14(7-12)21-17(24)16-15(20)9-23(5)22-16/h6-11H,1-5H3,(H,21,24).
What are the key properties of dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 452.31 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).